CID 29349

2-cyanoethyl isothiocyanate

Structural Information

Molecular Formula
C4H4N2S
SMILES
C(CN=C=S)C#N
InChI
InChI=1S/C4H4N2S/c5-2-1-3-6-4-7/h1,3H2
InChIKey
NLXGQEJKDMXLBG-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

112.00952 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.016796 122.0
[M+Na]+ 134.998738 132.2
[M-H]- 111.002244 125.2
[M+NH4]+ 130.043343 143.6
[M+K]+ 150.972678 131.5
[M+H-H2O]+ 95.006780 110.7
[M+HCOO]- 157.007721 140.3
[M+CH3COO]- 171.023371 184.6
[M+Na-2H]- 132.984186 127.1
[M]+ 112.00897142 119.3
[M]- 112.01006858 119.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe